1-methyl-3-(4-nitrophenyl)imidazolidine-2,4-dione

• ChemBase ID: 235969
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: N1(C(=O)N(CC1=O)C)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c1-11-6-9(14)12(10(11)15)7-2-4-8(5-3-7)13(16)17/h2-5H,6H2,1H3
• InChIKey: GMETUHFKFADYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(4-nitrophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-methyl-3-(4-nitrophenyl)imidazolidine-2,4-dione
• Synonyms: 1-methyl-3-(4-nitrophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12434294
• PubChem SID: 164291879
• PubChem CID: 10513892

CALCULATED PROPERTIES

• Acid pKa: 12.977123
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5950743
• LogD (pH = 7.4): 0.59507316
• Log P: 0.5950743
• Molar Refractivity: 57.9418 cm^3
• Polarizability: 21.374834 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.0030

Product Information

• Purity: 95%